Information card for entry 1552498

Structure parameters

• Formula: C18 H20 B N3 O3
• Calculated formula: C18 H20 B N3 O3
• SMILES: O[B@]12N(N=Cc3c2cccc3)C(=O)[C@H]([N]1(C)C)Cc1ccc(O)cc1.O[B@@]12N(N=Cc3c2cccc3)C(=O)[C@@H]([N]1(C)C)Cc1ccc(O)cc1
• Title of publication: β-Hydroxy-Stabilized Boron-Nitrogen Heterocycles Enable Rapid and Efficient C-Terminal Protein Modification.
• Authors of publication: Gu, Han; Ghosh, Saptarshi; Staples, Richard J.; Bane, Susan L.
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2019
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2604 - 2613
• a: 9.3691 ± 0.0001 Å
• b: 7.7317 ± 0.0001 Å
• c: 23.2871 ± 0.0003 Å
• α: 90°
• β: 101.26 ± 0.001°
• γ: 90°
• Cell volume: 1654.43 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No